Brownian simulation of electron transfer dynamics

Authors

  • S.V. Feskov

Keywords:

Brownian simulations
diffusive trajectory
chemical dynamics
electron transfer

Abstract

Several algorithms for the numerical simulation of electron transfer reactions in condensed media within the framework of the generalized Zusman model are considered. The model accounts for the population of a number of electronic and vibrational states of the donor-acceptor pair as well as the complex dynamics of solvent relaxation. The proposed algorithms are based on the calculations of the particle's survival function along the Brownian trajectory in configuration space. The method is shown to have certain advantages compared to the conventional grid methods and is expected to be the most efficient one for multi-mode/multi-level problems. The validity conditions for the method are studied and some test computations for the reaction dynamics are performed in a number of special cases. The results obtained are compared with the corresponding analytic estimates. The work was supported by the Russian Foundation for Basiс Research (project N 08–03–00534).

New computational technologies

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Published

2020-11-10

Issue

Vol. 10 (2009): Issue 2.

Section

Section 1. Numerical methods and applications

Author Biography

S.V. Feskov

Volgograd State University,
Institute of Mathematics and Informational Technologies
• Professor

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